ethyl 4-[4-(3,4-dimethoxyphenyl)oxane-4-amido]benzoate

• ChemBase ID: 219788
• Molecular Formular: C23H27NO6
• Molecular Mass: 413.46358
• Monoisotopic Mass: 413.18383759
• SMILES: C(=O)(C1(c2cc(c(cc2)OC)OC)CCOCC1)Nc1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)C1(CCOCC1)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C23H27NO6/c1-4-30-21(25)16-5-8-18(9-6-16)24-22(26)23(11-13-29-14-12-23)17-7-10-19(27-2)20(15-17)28-3/h5-10,15H,4,11-14H2,1-3H3,(H,24,26)
• InChIKey: DCGNQHRROODLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[4-(3,4-dimethoxyphenyl)oxane-4-amido]benzoate
• IUPAC Traditional name: ethyl 4-[4-(3,4-dimethoxyphenyl)oxane-4-amido]benzoate

Database IDs

• PubChem SID: 164275698
• PubChem CID: 1147519

CALCULATED PROPERTIES

• Acid pKa: 12.957897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.3667226
• LogD (pH = 7.4): 3.3667214
• Log P: 3.3667226
• Molar Refractivity: 113.968 cm^3
• Polarizability: 43.44688 Å^3
• Polar Surface Area: 83.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds